CID 25044572

Oprea1_458458

Structural Information

Molecular Formula

C₈H₁₂N₂O₂S

SMILES

CC1=CC=C(C=C1)NS(=O)(=O)NC

InChI

InChI=1S/C8H12N2O2S/c1-7-3-5-8(6-4-7)10-13(11,12)9-2/h3-6,9-10H,1-2H3

InChIKey

HERQHRVZKJTIJQ-UHFFFAOYSA-N

Compound name

4-methyl-N-(methylsulfamoyl)aniline

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 1
Patents: 200.06195 Da
Monoisotopic Mass: 1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	201.069226	139.8
[M+Na]+	223.051168	147.7
[M-H]-	199.054674	143.9
[M+NH4]+	218.095773	159.0
[M+K]+	239.025108	144.7
[M+H-H2O]+	183.059210	133.7
[M+HCOO]-	245.060151	160.5
[M+CH3COO]-	259.075801	185.8
[M+Na-2H]-	221.036616	146.0
[M]+	200.06140142	141.2
[M]-	200.06249858	141.2

Literature stripe

literature stripe

Patent stripe

patents stripe